5-Nitrobenzo[d]oxazol-2-amine

Introduction

CAS No. :	64037-16-7	MDL No. :	MFCD01664146
Formula :	C7H5N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHVCONQZXJPGQZ-UHFFFAOYSA-N
M.W :	179.13	Pubchem ID :	46389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.24
TPSA :	97.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.646 mg/ml ; 0.00361 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.084 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.08 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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